1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-4-(4-methoxyphenyl)butan-1-one

• ChemBase编号: 794569
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)CCCc1ccc(cc1)OC)CC2
• Canonical SMILES: COc1ccc(cc1)CCCC(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C24H30N2O3/c1-29-18-11-9-17(10-12-18)5-4-8-21(27)26-15-13-24(14-16-26)20-7-3-2-6-19(20)22(25)23(24)28/h2-3,6-7,9-12,22-23,28H,4-5,8,13-16,25H2,1H3/t22-,23+/m1/s1
• InChIKey: JEJZBQHSADHZBN-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-4-(4-methoxyphenyl)butan-1-one
• IUPAC传统名: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-4-(4-methoxyphenyl)butan-1-one
• 别名: (2R*,3R*)-3-amino-1'-[4-(4-methoxyphenyl)butanoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.9285965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.58441216
• LogD (pH = 7.4): 0.6472548
• Log P: 2.3471124
• 摩尔折射率: 113.5266 cm^3
• 极化性: 44.588608 Å^3
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.57
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 5